Theoretical studies of molecular structures and properties of platinum (II) antitumor drugs

The molecular structure and vibration spectra of carboplatin were investigated by the different density functional models (mPW1PW, BPV86, HCTH, PBEPBE, LSDA and PBE1PBE) using several basis sets including LANL2DZ, SDD, LANL2MB, CEP-4G, CEP-31G and CEP-121G. The results indicate that LSDA/SDD and LSDA/LANL2DZ levels are clearly superior to all the remaining density functional methods in predicting the structures of carboplatin. Mean absolute deviation between the calculated harmonic and observed fundamental vibration frequencies for each method indicates that PBE1PBE/CEP-121G and PBE1PBE/SDD methods are sufficient to predict vibration spectrum of carboplatin comparing with other DFT methods.

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► In this study we investigated the molecular structure and vibrational spectra of carboplatin by density functional theory (DFT).
► We conclude that LSDA/SDD and LSDA/LANL2DZ levels are clearly superior to all the remaining density functional methods in predicting the structures of carboplatin.
► We also conclude that PBE1PBE/CEP-121G and PBE1PBE/SDD levels are the best to predict spectrum of carboplatine among all DFT methods.